1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid

C15H20N2O4 — CID 102780238

IUPAC1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-9-6-7-17(13(9)15(20)21)14(19)12(16)8-10-2-4-11(18)5-3-10/h2-5,9,12-13,18H,6-8,16H2,1H3,(H,20,21)/t9?,12-,13?/m0/s1
InChIKeyITCRKXRVJGILNP-YHECAPGISA-N
MW292.33 g/mol
LogP0.58
Rot. Bonds4

About 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102780238) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102780238
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-9-6-7-17(13(9)15(20)21)14(19)12(16)8-10-2-4-11(18)5-3-10/h2-5,9,12-13,18H,6-8,16H2,1H3,(H,20,21)/t9?,12-,13?/m0/s1
InChIKeyITCRKXRVJGILNP-YHECAPGISA-N
XLogP0.58
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883213
2-amino-3-(4-hydroxyphenyl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774255
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127
4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]morpholine-3-carboxylic acid
CID 103871078
(2S)-2-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 104958580

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102780238) is 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1C(=O)O.
What is the InChIKey of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ITCRKXRVJGILNP-YHECAPGISA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-6-7-17(13(9)15(20)21)14(19)12(16)8-10-2-4-11(18)5-3-10/h2-5,9,12-13,18H,6-8,16H2,1H3,(H,20,21)/t9?,12-,13?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102780238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).